CID 16727502

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-[[(2s)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethyl-butanoyl]-n-[1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]butyl]-3-azabicyclo[2.2.1]heptane-2-carboxamide

Structural Information

Molecular Formula
C39H60N6O8S
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](C)NS(=O)(=O)C
InChI
InChI=1S/C39H60N6O8S/c1-8-15-29(32(46)37(50)40-23(2)25-16-11-9-12-17-25)41-36(49)31-27-20-21-28(22-27)45(31)38(51)33(39(4,5)6)43-35(48)30(26-18-13-10-14-19-26)42-34(47)24(3)44-54(7,52)53/h9,11-12,16-17,23-24,26-31,33,44H,8,10,13-15,18-22H2,1-7H3,(H,40,50)(H,41,49)(H,42,47)(H,43,48)/t23-,24-,27-,28+,29?,30-,31-,33+/m0/s1
InChIKey
WKJWZLOPRFRKOH-DNBQTQOASA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

772.4193 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.42658 258.8
[M+Na]+ 795.40852 262.0
[M-H]- 771.41202 263.4
[M+NH4]+ 790.45312 262.9
[M+K]+ 811.38246 259.9
[M+H-H2O]+ 755.41656 237.7
[M+HCOO]- 817.41750 263.7
[M+CH3COO]- 831.43315 301.6
[M+Na-2H]- 793.39397 284.5
[M]+ 772.41875 297.1
[M]- 772.41985 297.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe